data_FZI
# 
_chem_comp.id                                    FZI 
_chem_comp.name                                  "(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H38 N4 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-15 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        562.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FZI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7T41 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
FZI C12 C1  C 0 1 N N N N N N -21.506 26.145 3.265  2.329   -0.134 0.315  C12 FZI 1  
FZI C13 C2  C 0 1 N N S N N N -20.933 25.521 1.974  1.240   0.756  0.856  C13 FZI 2  
FZI C14 C3  C 0 1 N N N N N N -21.101 26.460 0.769  1.554   1.120  2.308  C14 FZI 3  
FZI C15 C4  C 0 1 N N N N N N -20.551 25.902 -0.565 0.516   2.122  2.819  C15 FZI 4  
FZI C16 C5  C 0 1 N N N N N N -19.039 25.672 -0.535 0.754   2.391  4.306  C16 FZI 5  
FZI C17 C6  C 0 1 N N N N N N -20.891 26.808 -1.756 0.644   3.431  2.037  C17 FZI 6  
FZI C19 C7  C 0 1 N N N N N N -21.400 23.301 2.901  -1.193  0.750  0.732  C19 FZI 7  
FZI C21 C8  C 0 1 N N N N N N -22.808 21.544 2.275  -3.571  0.918  0.611  C21 FZI 8  
FZI C22 C9  C 0 1 N N N N N N -22.213 20.197 2.661  -4.802  0.012  0.553  C22 FZI 9  
FZI C23 C10 C 0 1 N N N N N N -21.778 19.417 1.476  -5.258  -0.341 -0.869 C23 FZI 10 
FZI C01 C11 C 0 1 N N S N N N -20.744 28.763 5.514  5.349   -1.282 0.920  C01 FZI 11 
FZI C03 C12 C 0 1 N N S N N N -21.132 27.276 5.487  4.663   -0.562 -0.243 C03 FZI 12 
FZI C04 C13 C 0 1 N N N N N N -20.584 26.481 6.680  5.691   0.285  -0.996 C04 FZI 13 
FZI C05 C14 C 0 1 N N R N N N -20.942 24.986 6.616  5.043   0.878  -2.249 C05 FZI 14 
FZI C06 C15 C 0 1 N N N N N N -20.313 24.208 7.842  4.110   2.014  -1.880 C06 FZI 15 
FZI C08 C16 C 0 1 N N N N N N -22.554 23.655 7.893  5.757   2.813  -3.203 C08 FZI 16 
FZI C09 C17 C 0 1 N N N N N N -22.194 24.781 6.679  6.086   1.541  -3.125 C09 FZI 17 
FZI C25 C18 C 0 1 N N N N N N -22.882 16.944 1.411  -7.850  -0.665 -0.763 C25 FZI 18 
FZI C27 C19 C 0 1 N N N N N N -23.336 16.431 -0.909 -10.218 -0.848 -0.532 C27 FZI 19 
FZI C28 C20 C 0 1 N N N N N N -24.729 16.022 -0.433 -10.166 -2.371 -0.393 C28 FZI 20 
FZI C29 C21 C 0 1 N N N N N N -23.425 17.729 -1.708 -10.469 -0.478 -1.996 C29 FZI 21 
FZI C30 C22 C 0 1 N N N N N N -22.808 15.318 -1.803 -11.352 -0.295 0.334  C30 FZI 22 
FZI C32 C23 C 0 1 N N N N N N -23.228 19.157 2.982  -6.140  0.764  0.604  C32 FZI 23 
FZI N07 N1  N 0 1 N N N N N N -21.481 23.405 8.546  4.612   3.109  -2.487 N07 FZI 24 
FZI N11 N2  N 0 1 N N N N N N -20.612 26.688 4.267  3.603   0.306  0.278  N11 FZI 25 
FZI N18 N3  N 0 1 N N N N N N -21.580 24.236 1.788  -0.042  0.051  0.794  N18 FZI 26 
FZI N24 N4  N 0 1 N N N N N N -22.685 18.304 1.882  -6.645  -0.174 -0.410 N24 FZI 27 
FZI O02 O1  O 0 1 N N N N N N -21.090 29.372 6.745  4.367   -1.963 1.704  O02 FZI 28 
FZI O10 O2  O 0 1 N N N N N N -19.187 24.220 8.175  3.119   1.952  -1.185 O10 FZI 29 
FZI O20 O3  O 0 1 N N N N N N -22.444 22.447 3.263  -2.372  0.101  0.676  O20 FZI 30 
FZI O26 O4  O 0 1 N N N N N N -22.421 16.603 0.130  -8.955  -0.278 -0.098 O26 FZI 31 
FZI O31 O5  O 0 1 N N N N N N -23.376 16.133 2.124  -7.939  -1.456 -1.681 O31 FZI 32 
FZI O33 O6  O 0 1 N N N N N N -20.385 23.257 3.531  -1.167  1.964  0.727  O33 FZI 33 
FZI O34 O7  O 0 1 N N N N N N -22.670 26.191 3.475  2.061   -1.248 -0.083 O34 FZI 34 
FZI H1  H1  H 0 1 N N N N N N -19.856 25.360 2.128  1.184   1.666  0.257  H1  FZI 35 
FZI H2  H2  H 0 1 N N N N N N -20.574 27.400 0.991  1.523   0.220  2.923  H2  FZI 36 
FZI H3  H3  H 0 1 N N N N N N -22.174 26.663 0.639  2.547   1.565  2.365  H3  FZI 37 
FZI H4  H4  H 0 1 N N N N N N -21.033 24.929 -0.739 -0.484  1.712  2.679  H4  FZI 38 
FZI H5  H5  H 0 1 N N N N N N -18.783 25.023 0.316  1.755   2.801  4.445  H5  FZI 39 
FZI H6  H6  H 0 1 N N N N N N -18.723 25.190 -1.472 0.015   3.105  4.669  H6  FZI 40 
FZI H7  H7  H 0 1 N N N N N N -18.523 26.638 -0.427 0.663   1.458  4.863  H7  FZI 41 
FZI H8  H8  H 0 1 N N N N N N -21.977 26.981 -1.788 0.474   3.240  0.977  H8  FZI 42 
FZI H9  H9  H 0 1 N N N N N N -20.370 27.770 -1.645 -0.095  4.145  2.400  H9  FZI 43 
FZI H10 H10 H 0 1 N N N N N N -20.570 26.323 -2.689 1.644   3.841  2.176  H10 FZI 44 
FZI H11 H11 H 0 1 N N N N N N -22.410 21.868 1.302  -3.537  1.542  -0.282 H11 FZI 45 
FZI H12 H12 H 0 1 N N N N N N -23.904 21.470 2.216  -3.627  1.552  1.495  H12 FZI 46 
FZI H13 H13 H 0 1 N N N N N N -21.431 20.287 3.429  -4.743  -0.840 1.231  H13 FZI 47 
FZI H14 H14 H 0 1 N N N N N N -20.711 19.151 1.479  -4.957  0.393  -1.616 H14 FZI 48 
FZI H15 H15 H 0 1 N N N N N N -22.038 19.880 0.513  -5.018  -1.363 -1.161 H15 FZI 49 
FZI H16 H16 H 0 1 N N N N N N -20.307 29.276 4.644  5.870   -0.554 1.542  H16 FZI 50 
FZI H18 H18 H 0 1 N N N N N N -22.230 27.202 5.493  4.230   -1.297 -0.921 H18 FZI 51 
FZI H19 H19 H 0 1 N N N N N N -19.489 26.580 6.695  6.040   1.091  -0.352 H19 FZI 52 
FZI H20 H20 H 0 1 N N N N N N -21.002 26.903 7.606  6.535   -0.341 -1.285 H20 FZI 53 
FZI H21 H21 H 0 1 N N N N N N -20.501 24.569 5.698  4.510   0.107  -2.805 H21 FZI 54 
FZI H22 H22 H 0 1 N N N N N N -23.525 23.221 8.084  6.319   3.545  -3.765 H22 FZI 55 
FZI H23 H23 H 0 1 N N N N N N -22.928 25.258 6.046  6.934   1.064  -3.593 H23 FZI 56 
FZI H24 H24 H 0 1 N N N N N N -25.140 16.808 0.218  -9.988  -2.634 0.650  H24 FZI 57 
FZI H25 H25 H 0 1 N N N N N N -25.388 15.885 -1.303 -11.114 -2.798 -0.719 H25 FZI 58 
FZI H26 H26 H 0 1 N N N N N N -24.662 15.079 0.129  -9.359  -2.764 -1.010 H26 FZI 59 
FZI H27 H27 H 0 1 N N N N N N -23.807 18.533 -1.061 -11.417 -0.905 -2.322 H27 FZI 60 
FZI H28 H28 H 0 1 N N N N N N -22.426 18.000 -2.079 -10.506 0.607  -2.095 H28 FZI 61 
FZI H29 H29 H 0 1 N N N N N N -24.107 17.589 -2.560 -9.661  -0.872 -2.613 H29 FZI 62 
FZI H30 H30 H 0 1 N N N N N N -22.744 14.383 -1.227 -11.174 -0.558 1.377  H30 FZI 63 
FZI H31 H31 H 0 1 N N N N N N -23.490 15.178 -2.655 -11.389 0.790  0.235  H31 FZI 64 
FZI H32 H32 H 0 1 N N N N N N -21.808 15.589 -2.174 -12.300 -0.722 0.008  H32 FZI 65 
FZI H33 H33 H 0 1 N N N N N N -24.268 19.480 2.830  -6.648  0.681  1.564  H33 FZI 66 
FZI H34 H34 H 0 1 N N N N N N -23.123 18.719 3.986  -6.073  1.793  0.250  H34 FZI 67 
FZI H35 H35 H 0 1 N N N N N N -21.397 22.814 9.349  4.219   3.993  -2.428 H35 FZI 68 
FZI H36 H36 H 0 1 N N N N N N -19.624 26.657 4.116  3.818   1.197  0.596  H36 FZI 69 
FZI H37 H37 H 0 1 N N N N N N -22.105 24.008 0.968  -0.063  -0.919 0.799  H37 FZI 70 
FZI H38 H38 H 0 1 N N N N N N -20.837 30.288 6.728  3.696   -1.381 2.085  H38 FZI 71 
FZI S1  S1  S 0 1 N Y N N N N ?       ?      ?      6.541   -2.483 0.267  S1  FZI 72 
FZI O1  O8  O 0 1 N N N N N N ?       ?      ?      7.185   -3.174 1.329  O1  FZI 73 
FZI O2  O9  O 0 1 N N N N N N ?       ?      ?      5.987   -3.187 -0.836 O2  FZI 74 
FZI O3  O10 O 0 1 N N N N N N ?       ?      ?      7.642   -1.630 -0.347 O3  FZI 75 
FZI H17 H17 H 0 1 N N N N N N ?       ?      ?      8.361   -2.141 -0.742 H17 FZI 76 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
FZI C30 C27 SING N N 1  
FZI C17 C15 SING N N 2  
FZI C29 C27 SING N N 3  
FZI C27 C28 SING N N 4  
FZI C27 O26 SING N N 5  
FZI C15 C16 SING N N 6  
FZI C15 C14 SING N N 7  
FZI O26 C25 SING N N 8  
FZI C14 C13 SING N N 9  
FZI C25 N24 SING N N 10 
FZI C25 O31 DOUB N N 11 
FZI C23 N24 SING N N 12 
FZI C23 C22 SING N N 13 
FZI N18 C13 SING N N 14 
FZI N18 C19 SING N N 15 
FZI N24 C32 SING N N 16 
FZI C13 C12 SING N N 17 
FZI C21 C22 SING N N 18 
FZI C21 O20 SING N N 19 
FZI C22 C32 SING N N 20 
FZI C19 O20 SING N N 21 
FZI C19 O33 DOUB N N 22 
FZI C12 O34 DOUB N N 23 
FZI C12 N11 SING N N 24 
FZI N11 C03 SING N N 25 
FZI C03 C01 SING N N 26 
FZI C03 C04 SING N N 27 
FZI C01 O02 SING N N 28 
FZI C05 C09 SING N N 29 
FZI C05 C04 SING N N 30 
FZI C05 C06 SING N N 31 
FZI C09 C08 DOUB N N 32 
FZI C06 O10 DOUB N N 33 
FZI C06 N07 SING N N 34 
FZI C08 N07 SING N N 35 
FZI C13 H1  SING N N 36 
FZI C14 H2  SING N N 37 
FZI C14 H3  SING N N 38 
FZI C15 H4  SING N N 39 
FZI C16 H5  SING N N 40 
FZI C16 H6  SING N N 41 
FZI C16 H7  SING N N 42 
FZI C17 H8  SING N N 43 
FZI C17 H9  SING N N 44 
FZI C17 H10 SING N N 45 
FZI C21 H11 SING N N 46 
FZI C21 H12 SING N N 47 
FZI C22 H13 SING N N 48 
FZI C23 H14 SING N N 49 
FZI C23 H15 SING N N 50 
FZI C01 H16 SING N N 51 
FZI C03 H18 SING N N 52 
FZI C04 H19 SING N N 53 
FZI C04 H20 SING N N 54 
FZI C05 H21 SING N N 55 
FZI C08 H22 SING N N 56 
FZI C09 H23 SING N N 57 
FZI C28 H24 SING N N 58 
FZI C28 H25 SING N N 59 
FZI C28 H26 SING N N 60 
FZI C29 H27 SING N N 61 
FZI C29 H28 SING N N 62 
FZI C29 H29 SING N N 63 
FZI C30 H30 SING N N 64 
FZI C30 H31 SING N N 65 
FZI C30 H32 SING N N 66 
FZI C32 H33 SING N N 67 
FZI C32 H34 SING N N 68 
FZI N07 H35 SING N N 69 
FZI N11 H36 SING N N 70 
FZI N18 H37 SING N N 71 
FZI O02 H38 SING N N 72 
FZI C01 S1  SING N N 73 
FZI S1  O1  DOUB N N 74 
FZI S1  O2  DOUB N N 75 
FZI S1  O3  SING N N 76 
FZI O3  H17 SING N N 77 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
FZI SMILES           ACDLabs              12.01 "CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1"                                                                                                                                                           
FZI InChI            InChI                1.03  "InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1" 
FZI InChIKey         InChI                1.03  WDYXMIZDWOFVQK-HTCLRFROSA-N                                                                                                                                                                                                           
FZI SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                                      
FZI SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O)(=O)=O"                                                                                                                                             
FZI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C"                                                                                                                                       
FZI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C"                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
FZI "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid"                                                  
FZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FZI "Create component" 2021-12-15 RCSB 
FZI "Initial release"  2021-12-22 RCSB 
FZI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            FZI 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C01 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
